(2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide

C12H22N4O2 — CID 149254100

IUPAC(2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
SMILESC[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(N)=O
InChIInChI=1S/C12H22N4O2/c1-8-5-7-15-10(8)12(18)16-6-3-2-4-9(13)11(14)17/h7-10H,2-6,13H2,1H3,(H2,14,17)(H,16,18)/t8-,9+,10-/m1/s1
InChIKeyNPVDEKYWSHRIDH-KXUCPTDWSA-N
MW254.33 g/mol
LogP-0.44
Rot. Bonds7

About (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide

(2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide (PubChem CID 149254100) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
PubChem CID149254100
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name(2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
SMILESC[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(N)=O
InChIInChI=1S/C12H22N4O2/c1-8-5-7-15-10(8)12(18)16-6-3-2-4-9(13)11(14)17/h7-10H,2-6,13H2,1H3,(H2,14,17)(H,16,18)/t8-,9+,10-/m1/s1
InChIKeyNPVDEKYWSHRIDH-KXUCPTDWSA-N
XLogP-0.44
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide with MolForge

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Related Compounds

(2R)-2-amino-8-[(2R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]-8-oxooctanoic acid
CID 153063327
2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid
CID 73128317
(2S)-2-amino-6-(3,4-dihydro-2H-pyrrole-2-carbonylamino)hexanoic acid
CID 51055212
(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155859196
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
N-[5-amino-5-[(1R,5R)-5-(2-chlorophenyl)-9-oxo-2-oxa-4-azabicyclo[3.3.1]non-3-en-3-yl]pentyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
CID 134281501
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
2-amino-6-(propanoylamino)hexanamide;N-(3-oxobutyl)propanamide
CID 91198977
(2R)-2-amino-6-[[3-hydroxy-2-(hydroxymethyl)propyl]carbamoylamino]hexanamide
CID 172563452
2-amino-6-(piperidine-4-carbonylamino)hexanoic acid;ethane
CID 177180760
(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784
methyl 2-amino-6-[(3-oxocyclobutanecarbonyl)amino]hexanoate
CID 67365579

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide?
The IUPAC name of (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide (CID 149254100) is (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide?
The canonical SMILES for (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide is C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(N)=O.
What is the InChIKey of (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide?
The InChIKey is NPVDEKYWSHRIDH-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-8-5-7-15-10(8)12(18)16-6-3-2-4-9(13)11(14)17/h7-10H,2-6,13H2,1H3,(H2,14,17)(H,16,18)/t8-,9+,10-/m1/s1.
What are the key properties of (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide?
(2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide has a molecular weight of 254.33 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(5S)-5,6-diamino-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide is sourced from PubChem (CID 149254100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).